3-cyclopropyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine

C17H18FN5S — CID 133478419

IUPAC3-cyclopropyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESFc1ccccc1CSCCNc1nccn2c(C3CC3)nnc12
InChIInChI=1S/C17H18FN5S/c18-14-4-2-1-3-13(14)11-24-10-8-20-15-17-22-21-16(12-5-6-12)23(17)9-7-19-15/h1-4,7,9,12H,5-6,8,10-11H2,(H,19,20)
InChIKeyOVXQCZLTBPGXIU-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.49
Rot. Bonds7

About 3-cyclopropyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine

3-cyclopropyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (PubChem CID 133478419) has the molecular formula C17H18FN5S and a molecular weight of 343.43 g/mol. Its IUPAC name is 3-cyclopropyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.

Molecular Properties

Compound Name3-cyclopropyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
PubChem CID133478419
Molecular FormulaC17H18FN5S
Molecular Weight343.43 g/mol
Exact Mass343.13
IUPAC Name3-cyclopropyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
SMILESFc1ccccc1CSCCNc1nccn2c(C3CC3)nnc12
InChIInChI=1S/C17H18FN5S/c18-14-4-2-1-3-13(14)11-24-10-8-20-15-17-22-21-16(12-5-6-12)23(17)9-7-19-15/h1-4,7,9,12H,5-6,8,10-11H2,(H,19,20)
InChIKeyOVXQCZLTBPGXIU-UHFFFAOYSA-N
XLogP3.49
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The IUPAC name of 3-cyclopropyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine (CID 133478419) is 3-cyclopropyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine.
What is the SMILES notation for 3-cyclopropyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The canonical SMILES for 3-cyclopropyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is Fc1ccccc1CSCCNc1nccn2c(C3CC3)nnc12.
What is the InChIKey of 3-cyclopropyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
The InChIKey is OVXQCZLTBPGXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5S/c18-14-4-2-1-3-13(14)11-24-10-8-20-15-17-22-21-16(12-5-6-12)23(17)9-7-19-15/h1-4,7,9,12H,5-6,8,10-11H2,(H,19,20).
What are the key properties of 3-cyclopropyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine?
3-cyclopropyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine has a molecular weight of 343.43 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-[1,2,4]triazolo[4,3-a]pyrazin-8-amine is sourced from PubChem (CID 133478419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).